(3R,3aR,5'S,6aS,7R,8R,10R,10aS)-5'-(furan-3-yl)-3,10-dihydroxy-8-methylspiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-one
PubChem CID: 162893249
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| Topological Polar Surface Area | 89.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,3aR,5'S,6aS,7R,8R,10R,10aS)-5'-(furan-3-yl)-3,10-dihydroxy-8-methylspiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FPNYZEUDIBOJQA-VHYOPMSSSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.102 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.847 |
| Compound Name | (3R,3aR,5'S,6aS,7R,8R,10R,10aS)-5'-(furan-3-yl)-3,10-dihydroxy-8-methylspiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3540240923076925 |
| Inchi | InChI=1S/C20H26O6/c1-11-7-16(21)20-10-25-17(22)13(20)3-2-4-15(20)19(11)8-14(26-18(19)23)12-5-6-24-9-12/h5-6,9,11,13-17,21-22H,2-4,7-8,10H2,1H3/t11-,13+,14+,15-,16-,17-,19-,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@]23CO[C@H]([C@@H]2CCC[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients